3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one

C18H20F3N7OS — CID 18138992

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H20F3N7OS/c1-11-13(12(2)28-16(23-11)24-15(25-28)18(19,20)21)3-4-14(29)26-6-8-27(9-7-26)17-22-5-10-30-17/h5,10H,3-4,6-9H2,1-2H3
InChIKeyYCOJFCPRXWGUBP-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.50
Rot. Bonds4

About 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 18138992) has the molecular formula C18H20F3N7OS and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID18138992
Molecular FormulaC18H20F3N7OS
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H20F3N7OS/c1-11-13(12(2)28-16(23-11)24-15(25-28)18(19,20)21)3-4-14(29)26-6-8-27(9-7-26)17-22-5-10-30-17/h5,10H,3-4,6-9H2,1-2H3
InChIKeyYCOJFCPRXWGUBP-UHFFFAOYSA-N
XLogP2.50
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one (CID 18138992) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCN(c2nccs2)CC1.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is YCOJFCPRXWGUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7OS/c1-11-13(12(2)28-16(23-11)24-15(25-28)18(19,20)21)3-4-14(29)26-6-8-27(9-7-26)17-22-5-10-30-17/h5,10H,3-4,6-9H2,1-2H3.
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 439.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 18138992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).